4-{5-[(2,6-difluorophenyl)methyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazin-2-one

• ChemBase编号: 388335
• 分子式: C27H29F2N5O2
• 平均质量: 493.5482664
• 单一同位素质量: 493.22893163
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)Cc1c(F)cccc1F)C(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1nn(c2c1CN(CC2)Cc1c(F)cccc1F)CCCc1ccccc1
• InChI: InChI=1S/C27H29F2N5O2/c28-22-9-4-10-23(29)20(22)16-32-14-11-24-21(17-32)26(27(36)33-15-12-30-25(35)18-33)31-34(24)13-5-8-19-6-2-1-3-7-19/h1-4,6-7,9-10H,5,8,11-18H2,(H,30,35)
• InChIKey: BPNQWJLPRMQECI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(2,6-difluorophenyl)methyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazin-2-one
• IUPAC传统名: 4-{5-[(2,6-difluorophenyl)methyl]-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazin-2-one
• 别名: 4-{[5-(2,6-difluorobenzyl)-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.641226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5403483
• LogD (pH = 7.4): 2.9398634
• Log P: 2.9483054
• 摩尔折射率: 145.1499 cm^3
• 极化性: 49.83041 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.25
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7